Crystallography Open Database

Information card for entry 1516969

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Structure parameters

Formula	C10 H11 Br O
Calculated formula	C10 H11 Br O
SMILES	Br[C@@H]1[C@@H](O)c2ccccc2CC1
Title of publication	Catalytic Asymmetric Intermolecular Bromoesterification of Unfunctionalized Olefins.
Authors of publication	Li, Lijun; Su, Cunxiang; Liu, Xiaoqin; Tian, Hua; Shi, Yian
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3728
a	10.488 ± 0.003 Å
b	8.97 ± 0.002 Å
c	10.599 ± 0.003 Å
α	90°
β	107.296 ± 0.003°
γ	90°
Cell volume	952 ± 0.4 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516969.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516969.cif
121372	2014-08-05	cif/ Updating files of 1516968, 1516969, 1516970, 1516971, 1516972 Original log message: Adding full bibliography for 1516968--1516972.cif.	1516969.cif
119798	2014-07-09	cif/ Adding structures of 1516969 via cif-deposit CGI script.	1516969.cif